CID 173397331

C27H23N9Na3O9S3 — CID 173397331

IUPAC—

SMILESCc1cc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)C(=NOCc4cc(O)c(O)cc4C(=O)O)c4csc(N)n4)[C@H]3SC2)n2ncnc2n1.[Na].[Na].[Na]

InChIInChI=1S/C27H23N9O9S3.3Na/c1-10-2-17(36-27(31-10)29-9-30-36)46-6-12-7-47-23-19(22(40)35(23)20(12)25(43)44)33-21(39)18(14-8-48-26(28)32-14)34-45-5-11-3-15(37)16(38)4-13(11)24(41)42;;;/h2-4,8-9,19,23,37-38H,5-7H2,1H3,(H2,28,32)(H,33,39)(H,41,42)(H,43,44);;;/t19-,23-;;;/m1.../s1

InChIKeySNPNVNPLFWSCHL-LZYRFSMASA-N

MW782.71 g/mol

LogP-0.11

Rot. Bonds11

About CID 173397331

CID 173397331 (PubChem CID 173397331) has the molecular formula C27H23N9Na3O9S3 and a molecular weight of 782.71 g/mol.

Molecular Properties

Compound Name	CID 173397331
PubChem CID	173397331
Molecular Formula	C27H23N9Na3O9S3
Molecular Weight	782.71 g/mol
Exact Mass	782.05
IUPAC Name	—
SMILES	Cc1cc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)C(=NOCc4cc(O)c(O)cc4C(=O)O)c4csc(N)n4)[C@H]3SC2)n2ncnc2n1.[Na].[Na].[Na]
InChI	InChI=1S/C27H23N9O9S3.3Na/c1-10-2-17(36-27(31-10)29-9-30-36)46-6-12-7-47-23-19(22(40)35(23)20(12)25(43)44)33-21(39)18(14-8-48-26(28)32-14)34-45-5-11-3-15(37)16(38)4-13(11)24(41)42;;;/h2-4,8-9,19,23,37-38H,5-7H2,1H3,(H2,28,32)(H,33,39)(H,41,42)(H,43,44);;;/t19-,23-;;;/m1.../s1
InChIKey	SNPNVNPLFWSCHL-LZYRFSMASA-N
XLogP	-0.11
TPSA	268.05 Å²
H-Bond Donors	6
H-Bond Acceptors	17
Rotatable Bonds	11
Heavy Atoms	51
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	782.71
LogP ≤ 5	-0.11
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 173397331?

The IUPAC name of CID 173397331 (CID 173397331) is not available.

What is the SMILES notation for CID 173397331?

The canonical SMILES for CID 173397331 is Cc1cc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)C(=NOCc4cc(O)c(O)cc4C(=O)O)c4csc(N)n4)[C@H]3SC2)n2ncnc2n1.[Na].[Na].[Na].

What is the InChIKey of CID 173397331?

The InChIKey is SNPNVNPLFWSCHL-LZYRFSMASA-N. The full InChI is InChI=1S/C27H23N9O9S3.3Na/c1-10-2-17(36-27(31-10)29-9-30-36)46-6-12-7-47-23-19(22(40)35(23)20(12)25(43)44)33-21(39)18(14-8-48-26(28)32-14)34-45-5-11-3-15(37)16(38)4-13(11)24(41)42;;;/h2-4,8-9,19,23,37-38H,5-7H2,1H3,(H2,28,32)(H,33,39)(H,41,42)(H,43,44);;;/t19-,23-;;;/m1.../s1.

What are the key properties of CID 173397331?

CID 173397331 has a molecular weight of 782.71 g/mol, XLogP of -0.11, 11 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for CID 173397331 is sourced from PubChem (CID 173397331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).